Mrv1718007041817112D          

  9  8  0  0  0  0            999 V2000
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4  6  2  0  0  0  0
  1  2  2  0  0  0  0
  3  7  2  0  0  0  0
  1  4  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14219

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+

> <INCHI_KEY>
NKHAVTQWNUWKEO-NSCUHMNNSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.099

> <EXACT_MASS>
130.026608673

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.6072675650842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-methoxy-4-oxobut-2-enoic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.338313058

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1180525116138

> <JCHEM_PKA_STRONGEST_BASIC>
-6.827686541660311

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
29.3761

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-methoxy-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14219

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Monomethyl fumarate

> <SYNONYMS>
Fumaric acid monomethyl ester; Methyl hydrogen fumarate; MMF; Monomethyl fumarate

> <PRODUCTS>
Bafiertam

$$$$